Thermodynamic modeling of phase diagrams in Sm2O3-SiO2, Yb2O3-SiO2 and Lu2O3-SiO2 systems

IF 2.2 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2026-03-01 Epub Date: 2026-01-07 DOI:10.1016/j.calphad.2025.102914

Xin Wan, Wenxuan Dai, Hongyang Pan, Zhipeng Pi, Fan Zhang

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引用次数: 0

Abstract

Thermodynamic modeling of the Sm₂O₃-SiO₂, Yb₂O₃-SiO₂, and Lu₂O₃-SiO₂ is part of a broader effort of developing thermodynamic databases for rare earth silicates systems, providing critical insights for designing environmental barrier coatings (EBCs) for gas turbine engines. This study aims to derive a set of self-consistent thermodynamic parameters for Sm₂O₃-SiO₂, Yb₂O₃-SiO₂, and Lu₂O₃-SiO₂ systems. The ionic two-sublattice model was adopted to describe the liquid phase, and all binary phases were treated as stoichiometric compounds given their negligible solubility. The CALPHAD (CALculation of PHAse Diagram) method was employed to carry out thermodynamic optimization on these binary systems, with the aid of existing experimental phase diagram data and thermodynamic properties. By comprehensively comparing experimental results with our calculations, it can be found that the calculated phase diagrams and thermodynamic properties align well with existing experimental data. This confirms the reasonableness of our thermodynamic descriptions, which can further provide a reliable foundation for thermodynamic calculations in higher-order systems based on RE₂O₃-SiO₂ systems.

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Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2体系相图的热力学建模

Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2的热力学建模是开发稀土硅酸盐系统热力学数据库的一部分，为设计燃气涡轮发动机的环境屏障涂层（EBCs）提供重要见解。本研究旨在推导出Sm2O3-SiO2、Yb2O3-SiO2和Lu2O3-SiO2体系的一组自一致热力学参数。采用离子双亚晶格模型来描述液相，由于其溶解度可忽略不计，所有二元相都被视为化学计量化合物。利用相图计算（CALPHAD）方法，结合已有的实验相图数据和热力学性质，对这两种二元体系进行了热力学优化。将实验结果与计算结果进行综合比较，可以发现计算得到的相图和热力学性质与已有实验数据吻合较好。这证实了本文热力学描述的合理性，为基于RE2O3-SiO2体系的高阶体系热力学计算提供了可靠的基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.